8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C21H15Cl2N5O3 — CID 89414542

IUPAC8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCC(Nc1nc(Cl)ncc1[N+](=O)[O-])c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H15Cl2N5O3/c1-12(25-19-17(28(30)31)11-24-21(23)26-19)16-10-13-6-5-9-15(22)18(13)20(29)27(16)14-7-3-2-4-8-14/h2-12H,1H3,(H,24,25,26)
InChIKeyRBJILEGZIOSVDQ-UHFFFAOYSA-N
MW456.29 g/mol
LogP5.17
Rot. Bonds5

About 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 89414542) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID89414542
Molecular FormulaC21H15Cl2N5O3
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCC(Nc1nc(Cl)ncc1[N+](=O)[O-])c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H15Cl2N5O3/c1-12(25-19-17(28(30)31)11-24-21(23)26-19)16-10-13-6-5-9-15(22)18(13)20(29)27(16)14-7-3-2-4-8-14/h2-12H,1H3,(H,24,25,26)
InChIKeyRBJILEGZIOSVDQ-UHFFFAOYSA-N
XLogP5.17
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 89414542) is 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is CC(Nc1nc(Cl)ncc1[N+](=O)[O-])c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is RBJILEGZIOSVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c1-12(25-19-17(28(30)31)11-24-21(23)26-19)16-10-13-6-5-9-15(22)18(13)20(29)27(16)14-7-3-2-4-8-14/h2-12H,1H3,(H,24,25,26).
What are the key properties of 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 456.29 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 89414542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).